acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine

C30H33ClN12O2 — CID 159358101

IUPACacetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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.Clc1nccc(NC2CC2)n1.Nc1cnc2[nH]ccc2c1.c1cc(NC2CC2)nc(Nc2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C14H14N6.C7H8ClN3.C7H7N3.C2H4O2/c1-2-10(1)18-12-4-6-16-14(20-12)19-11-7-9-3-5-15-13(9)17-8-11;8-7-9-4-3-6(11-7)10-5-1-2-5;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4/h3-8,10H,1-2H2,(H,15,17)(H2,16,18,19,20);3-5H,1-2H2,(H,9,10,11);1-4H,8H2,(H,9,10);1H3,(H,3,4)
InChIKeyDOGYCJAHZZYKQD-UHFFFAOYSA-N
MW629.13 g/mol
LogP5.61
Rot. Bonds6

About acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine (PubChem CID 159358101) has the molecular formula C30H33ClN12O2 and a molecular weight of 629.13 g/mol. Its IUPAC name is acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
PubChem CID159358101
Molecular FormulaC30H33ClN12O2
Molecular Weight629.13 g/mol
Exact Mass628.25
IUPAC Nameacetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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.Clc1nccc(NC2CC2)n1.Nc1cnc2[nH]ccc2c1.c1cc(NC2CC2)nc(Nc2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C14H14N6.C7H8ClN3.C7H7N3.C2H4O2/c1-2-10(1)18-12-4-6-16-14(20-12)19-11-7-9-3-5-15-13(9)17-8-11;8-7-9-4-3-6(11-7)10-5-1-2-5;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4/h3-8,10H,1-2H2,(H,15,17)(H2,16,18,19,20);3-5H,1-2H2,(H,9,10,11);1-4H,8H2,(H,9,10);1H3,(H,3,4)
InChIKeyDOGYCJAHZZYKQD-UHFFFAOYSA-N
XLogP5.61
TPSA208.33 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 55.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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

3-[1-(Pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394751
methyl 4-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 50996410
methyl (3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58177242
methyl (3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58177387
(4-((6-((9-cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)methyl)-1-piperazinyl)acetic acid
CID 58299639
2-[[1-[6-[(8-Cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]-methylamino]acetic acid
CID 58300010
2-[[1-[6-[(8-Cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]amino]acetic acid
CID 58300156
8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300185
Methyl 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]amino]acetate
CID 58300199
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-purin-6-yl]morpholine
CID 60148746
(3S)-3-methyl-4-[2-morpholin-4-yl-8-(1H-pyrrolo[3,2-b]pyridin-6-yl)-7H-purin-6-yl]morpholine
CID 68198078
6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 15953473

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine (CID 159358101) is acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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.Clc1nccc(NC2CC2)n1.Nc1cnc2[nH]ccc2c1.c1cc(NC2CC2)nc(Nc2cnc3[nH]ccc3c2)n1.
What is the InChIKey of acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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 DOGYCJAHZZYKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6.C7H8ClN3.C7H7N3.C2H4O2/c1-2-10(1)18-12-4-6-16-14(20-12)19-11-7-9-3-5-15-13(9)17-8-11;8-7-9-4-3-6(11-7)10-5-1-2-5;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4/h3-8,10H,1-2H2,(H,15,17)(H2,16,18,19,20);3-5H,1-2H2,(H,9,10,11);1-4H,8H2,(H,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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 629.13 g/mol, XLogP of 5.61, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-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 159358101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).