N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C24H30N6O2 — CID 90713881

IUPACN-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCn1cc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2c1O
InChIInChI=1S/C24H30N6O2/c1-30-14-17-12-18(8-9-19(17)23(30)32)28-24-27-13-20(15-6-7-15)21(29-24)25-10-3-11-26-22(31)16-4-2-5-16/h8-9,12-16,32H,2-7,10-11H2,1H3,(H,26,31)(H2,25,27,28,29)
InChIKeyIIPMPXKKQJLJIT-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.01
Rot. Bonds9

About N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 90713881) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID90713881
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCn1cc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2c1O
InChIInChI=1S/C24H30N6O2/c1-30-14-17-12-18(8-9-19(17)23(30)32)28-24-27-13-20(15-6-7-15)21(29-24)25-10-3-11-26-22(31)16-4-2-5-16/h8-9,12-16,32H,2-7,10-11H2,1H3,(H,26,31)(H2,25,27,28,29)
InChIKeyIIPMPXKKQJLJIT-UHFFFAOYSA-N
XLogP4.01
TPSA104.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[3-[[5-cyclopropyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225340
N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225245
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane
CID 143871744
N-[3-[[5-cyclopropyl-2-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225261
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 155414774
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
CID 68624563
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
3-[[5-cyclopropyl-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]propanamide
CID 68621998

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 90713881) is N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is Cn1cc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2c1O.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is IIPMPXKKQJLJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-30-14-17-12-18(8-9-19(17)23(30)32)28-24-27-13-20(15-6-7-15)21(29-24)25-10-3-11-26-22(31)16-4-2-5-16/h8-9,12-16,32H,2-7,10-11H2,1H3,(H,26,31)(H2,25,27,28,29).
What are the key properties of N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 434.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 90713881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).