4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride

C17H21ClN6 — CID 166415972

IUPAC4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
SMILESCl.NC1CCC(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)CC1
InChIInChI=1S/C17H20N6.ClH/c18-13-1-3-14(4-2-13)22-17-20-8-6-15(23-17)12-9-11-5-7-19-16(11)21-10-12;/h5-10,13-14H,1-4,18H2,(H,19,21)(H,20,22,23);1H
InChIKeyGTLPTFTUJICCFK-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.12
Rot. Bonds3

About 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride

4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride (PubChem CID 166415972) has the molecular formula C17H21ClN6 and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
PubChem CID166415972
Molecular FormulaC17H21ClN6
Molecular Weight344.85 g/mol
Exact Mass344.15
IUPAC Name4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
SMILESCl.NC1CCC(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)CC1
InChIInChI=1S/C17H20N6.ClH/c18-13-1-3-14(4-2-13)22-17-20-8-6-15(23-17)12-9-11-5-7-19-16(11)21-10-12;/h5-10,13-14H,1-4,18H2,(H,19,21)(H,20,22,23);1H
InChIKeyGTLPTFTUJICCFK-UHFFFAOYSA-N
XLogP3.12
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 166300470
[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone
CID 66716140
trans-(1S,3S)-3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467394
3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467405
4-N-pyrimidin-2-ylcyclohexane-1,4-diamine;hydrochloride
CID 71643877
3-N-[4-(3-propan-2-yl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467378
4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 116974949
trans-(1S,3S)-3-N-[4-(1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467414
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 166300660
N-cyclopropyl-4-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206885
4-N-[4-(2-methyl-1-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 140546351

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride (CID 166415972) is 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride is Cl.NC1CCC(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)CC1.
What is the InChIKey of 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride?
The InChIKey is GTLPTFTUJICCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.ClH/c18-13-1-3-14(4-2-13)22-17-20-8-6-15(23-17)12-9-11-5-7-19-16(11)21-10-12;/h5-10,13-14H,1-4,18H2,(H,19,21)(H,20,22,23);1H.
What are the key properties of 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride?
4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride has a molecular weight of 344.85 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride is sourced from PubChem (CID 166415972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).