(3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one

C20H29N7O2 — CID 129476091

IUPAC(3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCC(C)C1OCCC[C@H]1Nc1cc(N[C@@H]2CCN(c3cnn(C)c3)C2=O)ncn1
InChIInChI=1S/C20H29N7O2/c1-13(2)19-15(5-4-8-29-19)24-17-9-18(22-12-21-17)25-16-6-7-27(20(16)28)14-10-23-26(3)11-14/h9-13,15-16,19H,4-8H2,1-3H3,(H2,21,22,24,25)/t15-,16-,19?/m1/s1
InChIKeyNZWDWIVPLRECBD-QNRNLVPOSA-N
MW399.50 g/mol
LogP2.04
Rot. Bonds6

About (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one

(3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 129476091) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one
PubChem CID129476091
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name(3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCC(C)C1OCCC[C@H]1Nc1cc(N[C@@H]2CCN(c3cnn(C)c3)C2=O)ncn1
InChIInChI=1S/C20H29N7O2/c1-13(2)19-15(5-4-8-29-19)24-17-9-18(22-12-21-17)25-16-6-7-27(20(16)28)14-10-23-26(3)11-14/h9-13,15-16,19H,4-8H2,1-3H3,(H2,21,22,24,25)/t15-,16-,19?/m1/s1
InChIKeyNZWDWIVPLRECBD-QNRNLVPOSA-N
XLogP2.04
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 129476091) is (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one is CC(C)C1OCCC[C@H]1Nc1cc(N[C@@H]2CCN(c3cnn(C)c3)C2=O)ncn1.
What is the InChIKey of (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is NZWDWIVPLRECBD-QNRNLVPOSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-13(2)19-15(5-4-8-29-19)24-17-9-18(22-12-21-17)25-16-6-7-27(20(16)28)14-10-23-26(3)11-14/h9-13,15-16,19H,4-8H2,1-3H3,(H2,21,22,24,25)/t15-,16-,19?/m1/s1.
What are the key properties of (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one?
(3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 399.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methylpyrazol-4-yl)-3-[[6-[[(2S,3R)-2-propan-2-yloxan-3-yl]amino]pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 129476091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).