[(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C20H28N4O2 — CID 72841345

IUPAC[(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H](Nc2cc(C3CC3)ncn2)[C@@H](C2CC2)C1
InChIInChI=1S/C20H28N4O2/c25-20(15-5-7-26-8-6-15)24-10-16(13-1-2-13)18(11-24)23-19-9-17(14-3-4-14)21-12-22-19/h9,12-16,18H,1-8,10-11H2,(H,21,22,23)/t16-,18+/m1/s1
InChIKeyNFQXBNCOJZPHJL-AEFFLSMTSA-N
MW356.47 g/mol
LogP2.43
Rot. Bonds5

About [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 72841345) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID72841345
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H](Nc2cc(C3CC3)ncn2)[C@@H](C2CC2)C1
InChIInChI=1S/C20H28N4O2/c25-20(15-5-7-26-8-6-15)24-10-16(13-1-2-13)18(11-24)23-19-9-17(14-3-4-14)21-12-22-19/h9,12-16,18H,1-8,10-11H2,(H,21,22,23)/t16-,18+/m1/s1
InChIKeyNFQXBNCOJZPHJL-AEFFLSMTSA-N
XLogP2.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 72841345) is [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1C[C@H](Nc2cc(C3CC3)ncn2)[C@@H](C2CC2)C1.
What is the InChIKey of [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is NFQXBNCOJZPHJL-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-20(15-5-7-26-8-6-15)24-10-16(13-1-2-13)18(11-24)23-19-9-17(14-3-4-14)21-12-22-19/h9,12-16,18H,1-8,10-11H2,(H,21,22,23)/t16-,18+/m1/s1.
What are the key properties of [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-cyclopropyl-4-[(6-cyclopropylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 72841345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).