N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C27H29IN6O3 — CID 70880309

IUPACN-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)ncc1I)C1CC1
InChIInChI=1S/C27H29IN6O3/c28-21-14-29-27(33-24(21)31-22-5-1-2-6-23(22)32-25(36)18-7-8-18)30-20-11-9-19(10-12-20)26(37)34-13-3-4-17(15-34)16-35/h1-2,5-6,9-12,14,17-18,35H,3-4,7-8,13,15-16H2,(H,32,36)(H2,29,30,31,33)
InChIKeyZITOCCJDUJQORB-UHFFFAOYSA-N
MW612.47 g/mol
LogP4.76
Rot. Bonds8

About N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 70880309) has the molecular formula C27H29IN6O3 and a molecular weight of 612.47 g/mol. Its IUPAC name is N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID70880309
Molecular FormulaC27H29IN6O3
Molecular Weight612.47 g/mol
Exact Mass612.13
IUPAC NameN-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)ncc1I)C1CC1
InChIInChI=1S/C27H29IN6O3/c28-21-14-29-27(33-24(21)31-22-5-1-2-6-23(22)32-25(36)18-7-8-18)30-20-11-9-19(10-12-20)26(37)34-13-3-4-17(15-34)16-35/h1-2,5-6,9-12,14,17-18,35H,3-4,7-8,13,15-16H2,(H,32,36)(H2,29,30,31,33)
InChIKeyZITOCCJDUJQORB-UHFFFAOYSA-N
XLogP4.76
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.47
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880304
N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880348
N-[2-[[2-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(4-methylcyclohexyl)benzamide;N-[2-[[5-chloro-2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;N-[2-[[5-chloro-2-[4-(3-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;N-[2-[[5-chloro-2-[4-(3-oxopiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 161086996
4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 24997694
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
CID 70880335
1-(4-chlorobenzoyl)-N-[2-[(4-chlorobenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 46439094
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62151239
1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880286
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
N-[4-[3-(methylamino)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119493216
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 70880309) is N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is O=C(Nc1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)ncc1I)C1CC1.
What is the InChIKey of N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is ZITOCCJDUJQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN6O3/c28-21-14-29-27(33-24(21)31-22-5-1-2-6-23(22)32-25(36)18-7-8-18)30-20-11-9-19(10-12-20)26(37)34-13-3-4-17(15-34)16-35/h1-2,5-6,9-12,14,17-18,35H,3-4,7-8,13,15-16H2,(H,32,36)(H2,29,30,31,33).
What are the key properties of N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 612.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]anilino]-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70880309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).