N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine

C17H20F2N6O — CID 171996361

IUPACN-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCN(c3cc(C(F)F)nc(C4CC4)n3)C2)ncn1
InChIInChI=1S/C17H20F2N6O/c1-26-15-7-13(20-9-21-15)22-11-4-5-25(8-11)14-6-12(16(18)19)23-17(24-14)10-2-3-10/h6-7,9-11,16H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyCQPXFANWKDPSMJ-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.78
Rot. Bonds6

About N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine

N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine (PubChem CID 171996361) has the molecular formula C17H20F2N6O and a molecular weight of 362.38 g/mol. Its IUPAC name is N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
PubChem CID171996361
Molecular FormulaC17H20F2N6O
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC NameN-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCN(c3cc(C(F)F)nc(C4CC4)n3)C2)ncn1
InChIInChI=1S/C17H20F2N6O/c1-26-15-7-13(20-9-21-15)22-11-4-5-25(8-11)14-6-12(16(18)19)23-17(24-14)10-2-3-10/h6-7,9-11,16H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyCQPXFANWKDPSMJ-UHFFFAOYSA-N
XLogP2.78
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine (CID 171996361) is N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine is COc1cc(NC2CCN(c3cc(C(F)F)nc(C4CC4)n3)C2)ncn1.
What is the InChIKey of N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The InChIKey is CQPXFANWKDPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O/c1-26-15-7-13(20-9-21-15)22-11-4-5-25(8-11)14-6-12(16(18)19)23-17(24-14)10-2-3-10/h6-7,9-11,16H,2-5,8H2,1H3,(H,20,21,22).
What are the key properties of N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine has a molecular weight of 362.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 171996361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).