4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C19H23N7 — CID 95872801

IUPAC4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESC[C@@H](Nc1nc(N)nc2c1CCNCC2)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H23N7/c1-13(14-11-22-26(12-14)15-5-3-2-4-6-15)23-18-16-7-9-21-10-8-17(16)24-19(20)25-18/h2-6,11-13,21H,7-10H2,1H3,(H3,20,23,24,25)/t13-/m1/s1
InChIKeyIEGUXMTXGTZUCP-CYBMUJFWSA-N
MW349.44 g/mol
LogP2.11
Rot. Bonds4

About 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95872801) has the molecular formula C19H23N7 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95872801
Molecular FormulaC19H23N7
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESC[C@@H](Nc1nc(N)nc2c1CCNCC2)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H23N7/c1-13(14-11-22-26(12-14)15-5-3-2-4-6-15)23-18-16-7-9-21-10-8-17(16)24-19(20)25-18/h2-6,11-13,21H,7-10H2,1H3,(H3,20,23,24,25)/t13-/m1/s1
InChIKeyIEGUXMTXGTZUCP-CYBMUJFWSA-N
XLogP2.11
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 95872801) is 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is C[C@@H](Nc1nc(N)nc2c1CCNCC2)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is IEGUXMTXGTZUCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N7/c1-13(14-11-22-26(12-14)15-5-3-2-4-6-15)23-18-16-7-9-21-10-8-17(16)24-19(20)25-18/h2-6,11-13,21H,7-10H2,1H3,(H3,20,23,24,25)/t13-/m1/s1.
What are the key properties of 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 349.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95872801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).