(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol

C20H27ClN6O2 — CID 137381107

IUPAC(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
SMILESC[C@]1(O)CCN(c2nc(N3CCOCC3)nc(NCc3ccccc3Cl)c2N)C1
InChIInChI=1S/C20H27ClN6O2/c1-20(28)6-7-27(13-20)18-16(22)17(23-12-14-4-2-3-5-15(14)21)24-19(25-18)26-8-10-29-11-9-26/h2-5,28H,6-13,22H2,1H3,(H,23,24,25)/t20-/m0/s1
InChIKeyMDQAMICOIYYCBQ-FQEVSTJZSA-N
MW418.93 g/mol
LogP2.12
Rot. Bonds5

About (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol

(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol (PubChem CID 137381107) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
PubChem CID137381107
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
SMILESC[C@]1(O)CCN(c2nc(N3CCOCC3)nc(NCc3ccccc3Cl)c2N)C1
InChIInChI=1S/C20H27ClN6O2/c1-20(28)6-7-27(13-20)18-16(22)17(23-12-14-4-2-3-5-15(14)21)24-19(25-18)26-8-10-29-11-9-26/h2-5,28H,6-13,22H2,1H3,(H,23,24,25)/t20-/m0/s1
InChIKeyMDQAMICOIYYCBQ-FQEVSTJZSA-N
XLogP2.12
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol (CID 137381107) is (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol is C[C@]1(O)CCN(c2nc(N3CCOCC3)nc(NCc3ccccc3Cl)c2N)C1.
What is the InChIKey of (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is MDQAMICOIYYCBQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-20(28)6-7-27(13-20)18-16(22)17(23-12-14-4-2-3-5-15(14)21)24-19(25-18)26-8-10-29-11-9-26/h2-5,28H,6-13,22H2,1H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol?
(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 418.93 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 137381107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).