acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine

C37H51Cl2F2N13O2 — CID 160502274

IUPACacetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESCC(=O)O.CCN(C(C)C)C(C)C.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cnc3[nH]ccc3c2)nc1N.NC1CC1(F)F.Nc1cnc2[nH]ccc2c1
InChIInChI=1S/C12H12N6.C8H19N.C7H7N3.C5H4Cl2N2.C3H5F2N.C2H4O2/c1-7-5-16-12(18-10(7)13)17-9-4-8-2-3-14-11(8)15-6-9;1-6-9(7(2)3)8(4)5;8-6-3-5-1-2-9-7(5)10-4-6;1-3-2-8-5(7)9-4(3)6;4-3(5)1-2(3)6;1-2(3)4/h2-6H,1H3,(H,14,15)(H3,13,16,17,18);7-8H,6H2,1-5H3;1-4H,8H2,(H,9,10);2H,1H3;2H,1,6H2;1H3,(H,3,4)
InChIKeyPIVJBWOSWGLOPK-UHFFFAOYSA-N
MW818.81 g/mol
LogP7.79
Rot. Bonds5

About acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine

acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine (PubChem CID 160502274) has the molecular formula C37H51Cl2F2N13O2 and a molecular weight of 818.81 g/mol. Its IUPAC name is acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound Nameacetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
PubChem CID160502274
Molecular FormulaC37H51Cl2F2N13O2
Molecular Weight818.81 g/mol
Exact Mass817.36
IUPAC Nameacetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESCC(=O)O.CCN(C(C)C)C(C)C.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cnc3[nH]ccc3c2)nc1N.NC1CC1(F)F.Nc1cnc2[nH]ccc2c1
InChIInChI=1S/C12H12N6.C8H19N.C7H7N3.C5H4Cl2N2.C3H5F2N.C2H4O2/c1-7-5-16-12(18-10(7)13)17-9-4-8-2-3-14-11(8)15-6-9;1-6-9(7(2)3)8(4)5;8-6-3-5-1-2-9-7(5)10-4-6;1-3-2-8-5(7)9-4(3)6;4-3(5)1-2(3)6;1-2(3)4/h2-6H,1H3,(H,14,15)(H3,13,16,17,18);7-8H,6H2,1-5H3;1-4H,8H2,(H,9,10);2H,1H3;2H,1,6H2;1H3,(H,3,4)
InChIKeyPIVJBWOSWGLOPK-UHFFFAOYSA-N
XLogP7.79
TPSA239.55 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 57.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine with MolForge

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Related Compounds

1-(4,4-Difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone
CID 58395548
rac-8-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,8-dihydroimidazo[4,5-b]pyrrolo[2,3-d]pyridine trifluoroacetic acid salt
CID 66726970
3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278364
N-[1-[3-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 68004050
(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 68008058
3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 68008061
2-N-[(1R)-1-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,5-diamine
CID 68188562
2-N-[(1R)-1-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,5-diamine
CID 68188671
1-(1H-imidazo[4,5-b]pyridin-6-yl)-3-(4-methylpyridin-3-yl)imidazolidin-2-one;2,2,2-trifluoroacetic acid
CID 68781701
(3S)-3-[(3S)-1-(2,6-dichloropyridin-3-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 86647964
1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 87228353
N-[1-[6-chloro-3-(3-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 87324353

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
The IUPAC name of acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine (CID 160502274) is acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
The canonical SMILES for acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine is CC(=O)O.CCN(C(C)C)C(C)C.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cnc3[nH]ccc3c2)nc1N.NC1CC1(F)F.Nc1cnc2[nH]ccc2c1.
What is the InChIKey of acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
The InChIKey is PIVJBWOSWGLOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6.C8H19N.C7H7N3.C5H4Cl2N2.C3H5F2N.C2H4O2/c1-7-5-16-12(18-10(7)13)17-9-4-8-2-3-14-11(8)15-6-9;1-6-9(7(2)3)8(4)5;8-6-3-5-1-2-9-7(5)10-4-6;1-3-2-8-5(7)9-4(3)6;4-3(5)1-2(3)6;1-2(3)4/h2-6H,1H3,(H,14,15)(H3,13,16,17,18);7-8H,6H2,1-5H3;1-4H,8H2,(H,9,10);2H,1H3;2H,1,6H2;1H3,(H,3,4).
What are the key properties of acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine has a molecular weight of 818.81 g/mol, XLogP of 7.79, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 160502274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).