(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C30H36N8O2 — CID 69023562

IUPAC(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H]5CCCN5)CC4)cc3)n2)cc1
InChIInChI=1S/C30H36N8O2/c31-28(39)27-4-2-16-38(27)24-9-5-21(6-10-24)25-13-15-33-30(35-25)34-22-7-11-23(12-8-22)36-17-19-37(20-18-36)29(40)26-3-1-14-32-26/h5-13,15,26-27,32H,1-4,14,16-20H2,(H2,31,39)(H,33,34,35)/t26-,27-/m1/s1
InChIKeyLXSVGUSNSVMEII-KAYWLYCHSA-N
MW540.67 g/mol
LogP2.74
Rot. Bonds7

About (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69023562) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID69023562
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H]5CCCN5)CC4)cc3)n2)cc1
InChIInChI=1S/C30H36N8O2/c31-28(39)27-4-2-16-38(27)24-9-5-21(6-10-24)25-13-15-33-30(35-25)34-22-7-11-23(12-8-22)36-17-19-37(20-18-36)29(40)26-3-1-14-32-26/h5-13,15,26-27,32H,1-4,14,16-20H2,(H2,31,39)(H,33,34,35)/t26-,27-/m1/s1
InChIKeyLXSVGUSNSVMEII-KAYWLYCHSA-N
XLogP2.74
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 90966040
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023246
N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide
CID 69110320
(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69052159
N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023314
(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022655
N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69021917
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide
CID 143520981

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69023562) is (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H]5CCCN5)CC4)cc3)n2)cc1.
What is the InChIKey of (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is LXSVGUSNSVMEII-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H36N8O2/c31-28(39)27-4-2-16-38(27)24-9-5-21(6-10-24)25-13-15-33-30(35-25)34-22-7-11-23(12-8-22)36-17-19-37(20-18-36)29(40)26-3-1-14-32-26/h5-13,15,26-27,32H,1-4,14,16-20H2,(H2,31,39)(H,33,34,35)/t26-,27-/m1/s1.
What are the key properties of (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69023562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).