1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one

C21H33N5O2 — CID 129340128

IUPAC1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCC(N3CCCC3=O)CC2)n1
InChIInChI=1S/C21H33N5O2/c1-15(2)20-17(5-4-14-28-20)23-18-7-10-22-21(24-18)25-12-8-16(9-13-25)26-11-3-6-19(26)27/h7,10,15-17,20H,3-6,8-9,11-14H2,1-2H3,(H,22,23,24)/t17-,20-/m0/s1
InChIKeyPMIMFLNVQVIXDC-PXNSSMCTSA-N
MW387.53 g/mol
LogP2.68
Rot. Bonds5

About 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 129340128) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID129340128
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCC(N3CCCC3=O)CC2)n1
InChIInChI=1S/C21H33N5O2/c1-15(2)20-17(5-4-14-28-20)23-18-7-10-22-21(24-18)25-12-8-16(9-13-25)26-11-3-6-19(26)27/h7,10,15-17,20H,3-6,8-9,11-14H2,1-2H3,(H,22,23,24)/t17-,20-/m0/s1
InChIKeyPMIMFLNVQVIXDC-PXNSSMCTSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one (CID 129340128) is 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one is CC(C)[C@@H]1OCCC[C@@H]1Nc1ccnc(N2CCC(N3CCCC3=O)CC2)n1.
What is the InChIKey of 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is PMIMFLNVQVIXDC-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-15(2)20-17(5-4-14-28-20)23-18-7-10-22-21(24-18)25-12-8-16(9-13-25)26-11-3-6-19(26)27/h7,10,15-17,20H,3-6,8-9,11-14H2,1-2H3,(H,22,23,24)/t17-,20-/m0/s1.
What are the key properties of 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 387.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[(2S,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 129340128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).