[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C19H32N6O — CID 146150377

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1nc(C(=O)N2CCCN(C(C)C)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C19H32N6O/c1-13(2)23-7-5-8-24(11-10-23)19(26)17-21-15(4)14(3)18(22-17)25-9-6-16(20)12-25/h13,16H,5-12,20H2,1-4H3/t16-/m1/s1
InChIKeyCJFOQRXKTWDNCF-MRXNPFEDSA-N
MW360.51 g/mol
LogP1.19
Rot. Bonds3

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 146150377) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID146150377
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1nc(C(=O)N2CCCN(C(C)C)CC2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C19H32N6O/c1-13(2)23-7-5-8-24(11-10-23)19(26)17-21-15(4)14(3)18(22-17)25-9-6-16(20)12-25/h13,16H,5-12,20H2,1-4H3/t16-/m1/s1
InChIKeyCJFOQRXKTWDNCF-MRXNPFEDSA-N
XLogP1.19
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 146150377) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is Cc1nc(C(=O)N2CCCN(C(C)C)CC2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is CJFOQRXKTWDNCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H32N6O/c1-13(2)23-7-5-8-24(11-10-23)19(26)17-21-15(4)14(3)18(22-17)25-9-6-16(20)12-25/h13,16H,5-12,20H2,1-4H3/t16-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 360.51 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 146150377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).