(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide

C18H24N6O — CID 95764406

IUPAC(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
SMILESCNc1cc(N2CCC[C@@H]2CN[C@H](C(N)=O)c2ccccc2)ncn1
InChIInChI=1S/C18H24N6O/c1-20-15-10-16(23-12-22-15)24-9-5-8-14(24)11-21-17(18(19)25)13-6-3-2-4-7-13/h2-4,6-7,10,12,14,17,21H,5,8-9,11H2,1H3,(H2,19,25)(H,20,22,23)/t14-,17+/m1/s1
InChIKeyALPDQKJBLFEGAR-PBHICJAKSA-N
MW340.43 g/mol
LogP1.30
Rot. Bonds7

About (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide

(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide (PubChem CID 95764406) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
PubChem CID95764406
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide
SMILESCNc1cc(N2CCC[C@@H]2CN[C@H](C(N)=O)c2ccccc2)ncn1
InChIInChI=1S/C18H24N6O/c1-20-15-10-16(23-12-22-15)24-9-5-8-14(24)11-21-17(18(19)25)13-6-3-2-4-7-13/h2-4,6-7,10,12,14,17,21H,5,8-9,11H2,1H3,(H2,19,25)(H,20,22,23)/t14-,17+/m1/s1
InChIKeyALPDQKJBLFEGAR-PBHICJAKSA-N
XLogP1.30
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide (CID 95764406) is (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide is CNc1cc(N2CCC[C@@H]2CN[C@H](C(N)=O)c2ccccc2)ncn1.
What is the InChIKey of (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide?
The InChIKey is ALPDQKJBLFEGAR-PBHICJAKSA-N. The full InChI is InChI=1S/C18H24N6O/c1-20-15-10-16(23-12-22-15)24-9-5-8-14(24)11-21-17(18(19)25)13-6-3-2-4-7-13/h2-4,6-7,10,12,14,17,21H,5,8-9,11H2,1H3,(H2,19,25)(H,20,22,23)/t14-,17+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide?
(2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide has a molecular weight of 340.43 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-2-phenylacetamide is sourced from PubChem (CID 95764406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).