(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

C22H25N5O — CID 72894514

IUPAC(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
SMILESCOc1ccc([C@H]2CN(c3nccc(-c4ccc(C)nc4C)n3)C[C@@H]2N)cc1
InChIInChI=1S/C22H25N5O/c1-14-4-9-18(15(2)25-14)21-10-11-24-22(26-21)27-12-19(20(23)13-27)16-5-7-17(28-3)8-6-16/h4-11,19-20H,12-13,23H2,1-3H3/t19-,20+/m1/s1
InChIKeyUTIWBQQVCVOSHI-UXHICEINSA-N
MW375.48 g/mol
LogP3.10
Rot. Bonds4

About (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine (PubChem CID 72894514) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
PubChem CID72894514
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
SMILESCOc1ccc([C@H]2CN(c3nccc(-c4ccc(C)nc4C)n3)C[C@@H]2N)cc1
InChIInChI=1S/C22H25N5O/c1-14-4-9-18(15(2)25-14)21-10-11-24-22(26-21)27-12-19(20(23)13-27)16-5-7-17(28-3)8-6-16/h4-11,19-20H,12-13,23H2,1-3H3/t19-,20+/m1/s1
InChIKeyUTIWBQQVCVOSHI-UXHICEINSA-N
XLogP3.10
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine (CID 72894514) is (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine is COc1ccc([C@H]2CN(c3nccc(-c4ccc(C)nc4C)n3)C[C@@H]2N)cc1.
What is the InChIKey of (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine?
The InChIKey is UTIWBQQVCVOSHI-UXHICEINSA-N. The full InChI is InChI=1S/C22H25N5O/c1-14-4-9-18(15(2)25-14)21-10-11-24-22(26-21)27-12-19(20(23)13-27)16-5-7-17(28-3)8-6-16/h4-11,19-20H,12-13,23H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine?
(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine has a molecular weight of 375.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 72894514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).