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

C33H38ClN11O2 — CID 159204993

IUPACacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESCC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(Nc2ccc3[nH]ccc3c2)nc1NC1CC1.Nc1cnc2[nH]ccc2c1
InChIInChI=1S/C16H17N5.C8H10ClN3.C7H7N3.C2H4O2/c1-10-9-18-16(21-15(10)19-12-2-3-12)20-13-4-5-14-11(8-13)6-7-17-14;1-5-4-10-8(9)12-7(5)11-6-2-3-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4/h4-9,12,17H,2-3H2,1H3,(H2,18,19,20,21);4,6H,2-3H2,1H3,(H,10,11,12);1-4H,8H2,(H,9,10);1H3,(H,3,4)
InChIKeyYKDHQRMHBCQCGD-UHFFFAOYSA-N
MW656.20 g/mol
LogP6.83
Rot. Bonds6

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

acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine (PubChem CID 159204993) has the molecular formula C33H38ClN11O2 and a molecular weight of 656.20 g/mol. Its IUPAC name is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound Nameacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
PubChem CID159204993
Molecular FormulaC33H38ClN11O2
Molecular Weight656.20 g/mol
Exact Mass655.29
IUPAC Nameacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESCC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(Nc2ccc3[nH]ccc3c2)nc1NC1CC1.Nc1cnc2[nH]ccc2c1
InChIInChI=1S/C16H17N5.C8H10ClN3.C7H7N3.C2H4O2/c1-10-9-18-16(21-15(10)19-12-2-3-12)20-13-4-5-14-11(8-13)6-7-17-14;1-5-4-10-8(9)12-7(5)11-6-2-3-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4/h4-9,12,17H,2-3H2,1H3,(H2,18,19,20,21);4,6H,2-3H2,1H3,(H,10,11,12);1-4H,8H2,(H,9,10);1H3,(H,3,4)
InChIKeyYKDHQRMHBCQCGD-UHFFFAOYSA-N
XLogP6.83
TPSA195.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 56.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
Puquitinib
CID 15983184
(3S)-4-[8-(1H-indol-6-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
CID 60148793
(3R)-4-[8-(1H-indol-4-yl)-2-morpholin-4-yl-7H-purin-6-yl]-3-methylmorpholine
CID 60148817
(3S)-4-[8-(1H-indol-4-yl)-2-[(3S)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
CID 60148819
(3S)-4-[8-(1H-indol-4-yl)-2-morpholin-4-yl-7H-purin-6-yl]-3-methylmorpholine
CID 60148840
acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole
CID 71516826
acetic acid;2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]imidazo[1,2-a]pyridine
CID 71533106
(3S)-4-[8-(1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]-7H-purin-6-yl]-3-methylmorpholine
CID 60148815
(3R)-4-[8-(1H-indol-6-yl)-2-morpholin-4-yl-7H-purin-6-yl]-3-methylmorpholine
CID 60148818
(3S)-4-[8-(1H-indol-6-yl)-2-morpholin-4-yl-7H-purin-6-yl]-3-methylmorpholine
CID 60148841

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
The IUPAC name of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine (CID 159204993) is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
The canonical SMILES for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine is CC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(Nc2ccc3[nH]ccc3c2)nc1NC1CC1.Nc1cnc2[nH]ccc2c1.
What is the InChIKey of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
The InChIKey is YKDHQRMHBCQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5.C8H10ClN3.C7H7N3.C2H4O2/c1-10-9-18-16(21-15(10)19-12-2-3-12)20-13-4-5-14-11(8-13)6-7-17-14;1-5-4-10-8(9)12-7(5)11-6-2-3-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2(3)4/h4-9,12,17H,2-3H2,1H3,(H2,18,19,20,21);4,6H,2-3H2,1H3,(H,10,11,12);1-4H,8H2,(H,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine?
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine has a molecular weight of 656.20 g/mol, XLogP of 6.83, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 159204993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).