1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one

C19H29N5O2 — CID 72899158

IUPAC1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCOCc1cc(N[C@H]2CN(CCN3CCCC3=O)C[C@@H]2C2CC2)ncn1
InChIInChI=1S/C19H29N5O2/c1-26-12-15-9-18(21-13-20-15)22-17-11-23(10-16(17)14-4-5-14)7-8-24-6-2-3-19(24)25/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
InChIKeyVSWFDNXNBQYXAK-SJORKVTESA-N
MW359.47 g/mol
LogP1.37
Rot. Bonds8

About 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one

1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 72899158) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID72899158
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
SMILESCOCc1cc(N[C@H]2CN(CCN3CCCC3=O)C[C@@H]2C2CC2)ncn1
InChIInChI=1S/C19H29N5O2/c1-26-12-15-9-18(21-13-20-15)22-17-11-23(10-16(17)14-4-5-14)7-8-24-6-2-3-19(24)25/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
InChIKeyVSWFDNXNBQYXAK-SJORKVTESA-N
XLogP1.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one (CID 72899158) is 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one is COCc1cc(N[C@H]2CN(CCN3CCCC3=O)C[C@@H]2C2CC2)ncn1.
What is the InChIKey of 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is VSWFDNXNBQYXAK-SJORKVTESA-N. The full InChI is InChI=1S/C19H29N5O2/c1-26-12-15-9-18(21-13-20-15)22-17-11-23(10-16(17)14-4-5-14)7-8-24-6-2-3-19(24)25/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-cyclopropyl-4-[[6-(methoxymethyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 72899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).