6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine

C16H27N5 — CID 95402963

IUPAC6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESCC(C)[C@H]1CN(c2cc(N)ncn2)CCCN1CC1CC1
InChIInChI=1S/C16H27N5/c1-12(2)14-10-21(16-8-15(17)18-11-19-16)7-3-6-20(14)9-13-4-5-13/h8,11-14H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyCSWPOLUNAIMNTM-CQSZACIVSA-N
MW289.43 g/mol
LogP2.01
Rot. Bonds4

About 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine

6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine (PubChem CID 95402963) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine
PubChem CID95402963
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESCC(C)[C@H]1CN(c2cc(N)ncn2)CCCN1CC1CC1
InChIInChI=1S/C16H27N5/c1-12(2)14-10-21(16-8-15(17)18-11-19-16)7-3-6-20(14)9-13-4-5-13/h8,11-14H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyCSWPOLUNAIMNTM-CQSZACIVSA-N
XLogP2.01
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine (CID 95402963) is 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine is CC(C)[C@H]1CN(c2cc(N)ncn2)CCCN1CC1CC1.
What is the InChIKey of 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine?
The InChIKey is CSWPOLUNAIMNTM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27N5/c1-12(2)14-10-21(16-8-15(17)18-11-19-16)7-3-6-20(14)9-13-4-5-13/h8,11-14H,3-7,9-10H2,1-2H3,(H2,17,18,19)/t14-/m1/s1.
What are the key properties of 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine?
6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine has a molecular weight of 289.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 95402963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).