N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide

C19H29N7O2 — CID 167966193

IUPACN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC(=O)CCn3ccnc3C(C)C)C2)n1
InChIInChI=1S/C19H29N7O2/c1-13(2)18-21-8-10-25(18)9-6-17(27)23-14-11-26(12-15(14)28-4)16-5-7-22-19(20-3)24-16/h5,7-8,10,13-15H,6,9,11-12H2,1-4H3,(H,23,27)(H,20,22,24)/t14-,15+/m1/s1
InChIKeyLDBNIMKZWRMOED-CABCVRRESA-N
MW387.49 g/mol
LogP1.25
Rot. Bonds8

About N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide

N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide (PubChem CID 167966193) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
PubChem CID167966193
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC NameN-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC(=O)CCn3ccnc3C(C)C)C2)n1
InChIInChI=1S/C19H29N7O2/c1-13(2)18-21-8-10-25(18)9-6-17(27)23-14-11-26(12-15(14)28-4)16-5-7-22-19(20-3)24-16/h5,7-8,10,13-15H,6,9,11-12H2,1-4H3,(H,23,27)(H,20,22,24)/t14-,15+/m1/s1
InChIKeyLDBNIMKZWRMOED-CABCVRRESA-N
XLogP1.25
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide?
The IUPAC name of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide (CID 167966193) is N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide?
The canonical SMILES for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide is CNc1nccc(N2C[C@H](OC)[C@H](NC(=O)CCn3ccnc3C(C)C)C2)n1.
What is the InChIKey of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide?
The InChIKey is LDBNIMKZWRMOED-CABCVRRESA-N. The full InChI is InChI=1S/C19H29N7O2/c1-13(2)18-21-8-10-25(18)9-6-17(27)23-14-11-26(12-15(14)28-4)16-5-7-22-19(20-3)24-16/h5,7-8,10,13-15H,6,9,11-12H2,1-4H3,(H,23,27)(H,20,22,24)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide?
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide has a molecular weight of 387.49 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide is sourced from PubChem (CID 167966193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).