1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C25H37N9O — CID 162665338

IUPAC1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1
InChIInChI=1S/C25H37N9O/c1-5-23(35)34-16-25(17-34)6-8-33(9-7-25)24-27-20(26-21-14-19(18(2)3)29-30-21)15-22(28-24)32-12-10-31(4)11-13-32/h5,14-15,18H,1,6-13,16-17H2,2-4H3,(H2,26,27,28,29,30)
InChIKeyIUZDVTLVICWAFR-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.43
Rot. Bonds6

About 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 162665338) has the molecular formula C25H37N9O and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID162665338
Molecular FormulaC25H37N9O
Molecular Weight479.63 g/mol
Exact Mass479.31
IUPAC Name1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1
InChIInChI=1S/C25H37N9O/c1-5-23(35)34-16-25(17-34)6-8-33(9-7-25)24-27-20(26-21-14-19(18(2)3)29-30-21)15-22(28-24)32-12-10-31(4)11-13-32/h5,14-15,18H,1,6-13,16-17H2,2-4H3,(H2,26,27,28,29,30)
InChIKeyIUZDVTLVICWAFR-UHFFFAOYSA-N
XLogP2.43
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 162665338) is 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1.
What is the InChIKey of 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is IUZDVTLVICWAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9O/c1-5-23(35)34-16-25(17-34)6-8-33(9-7-25)24-27-20(26-21-14-19(18(2)3)29-30-21)15-22(28-24)32-12-10-31(4)11-13-32/h5,14-15,18H,1,6-13,16-17H2,2-4H3,(H2,26,27,28,29,30).
What are the key properties of 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 479.63 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 162665338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).