(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C27H32N6O3 — CID 69052159

IUPAC(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCO)[C@@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C27H32N6O3/c34-17-13-28-26(35)25-2-1-14-33(25)23-7-3-20(4-8-23)24-11-12-29-27(31-24)30-21-5-9-22(10-6-21)32-15-18-36-19-16-32/h3-12,25,34H,1-2,13-19H2,(H,28,35)(H,29,30,31)/t25-/m0/s1
InChIKeyXBXVSVQVWKGHPU-VWLOTQADSA-N
MW488.59 g/mol
LogP2.80
Rot. Bonds8

About (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69052159) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID69052159
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCO)[C@@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C27H32N6O3/c34-17-13-28-26(35)25-2-1-14-33(25)23-7-3-20(4-8-23)24-11-12-29-27(31-24)30-21-5-9-22(10-6-21)32-15-18-36-19-16-32/h3-12,25,34H,1-2,13-19H2,(H,28,35)(H,29,30,31)/t25-/m0/s1
InChIKeyXBXVSVQVWKGHPU-VWLOTQADSA-N
XLogP2.80
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69052159) is (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(NCCO)[C@@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XBXVSVQVWKGHPU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N6O3/c34-17-13-28-26(35)25-2-1-14-33(25)23-7-3-20(4-8-23)24-11-12-29-27(31-24)30-21-5-9-22(10-6-21)32-15-18-36-19-16-32/h3-12,25,34H,1-2,13-19H2,(H,28,35)(H,29,30,31)/t25-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69052159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).