1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane

C22H32N6 — CID 138501432

IUPAC1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane
SMILESCc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCCN(C)CC2)n1
InChIInChI=1S/C22H32N6/c1-17-7-4-9-23-22(17)20-8-5-11-28(20)16-19-15-21(25-18(2)24-19)27-12-6-10-26(3)13-14-27/h4,7,9,15,20H,5-6,8,10-14,16H2,1-3H3/t20-/m0/s1
InChIKeyPXVPDOMSKVKPLE-FQEVSTJZSA-N
MW380.54 g/mol
LogP2.97
Rot. Bonds4

About 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane

1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane (PubChem CID 138501432) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane
PubChem CID138501432
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane
SMILESCc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCCN(C)CC2)n1
InChIInChI=1S/C22H32N6/c1-17-7-4-9-23-22(17)20-8-5-11-28(20)16-19-15-21(25-18(2)24-19)27-12-6-10-26(3)13-14-27/h4,7,9,15,20H,5-6,8,10-14,16H2,1-3H3/t20-/m0/s1
InChIKeyPXVPDOMSKVKPLE-FQEVSTJZSA-N
XLogP2.97
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane (CID 138501432) is 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane is Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCCN(C)CC2)n1.
What is the InChIKey of 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane?
The InChIKey is PXVPDOMSKVKPLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N6/c1-17-7-4-9-23-22(17)20-8-5-11-28(20)16-19-15-21(25-18(2)24-19)27-12-6-10-26(3)13-14-27/h4,7,9,15,20H,5-6,8,10-14,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane?
1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane has a molecular weight of 380.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 138501432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).