1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one

C33H41N9O — CID 121347812

IUPAC1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
SMILESCN1C(=O)CCC12CCC(n1cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3NCC3CCNCC3)cn1)CC2
InChIInChI=1S/C33H41N9O/c1-40-21-26(18-37-40)24-4-3-5-25(16-24)31-36-20-29(32(39-31)35-17-23-9-14-34-15-10-23)27-19-38-42(22-27)28-6-11-33(12-7-28)13-8-30(43)41(33)2/h3-5,16,18-23,28,34H,6-15,17H2,1-2H3,(H,35,36,39)
InChIKeyGZFJWPAKTFWNOW-UHFFFAOYSA-N
MW579.75 g/mol
LogP4.93
Rot. Bonds7

About 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one

1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one (PubChem CID 121347812) has the molecular formula C33H41N9O and a molecular weight of 579.75 g/mol. Its IUPAC name is 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
PubChem CID121347812
Molecular FormulaC33H41N9O
Molecular Weight579.75 g/mol
Exact Mass579.34
IUPAC Name1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one
SMILESCN1C(=O)CCC12CCC(n1cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3NCC3CCNCC3)cn1)CC2
InChIInChI=1S/C33H41N9O/c1-40-21-26(18-37-40)24-4-3-5-25(16-24)31-36-20-29(32(39-31)35-17-23-9-14-34-15-10-23)27-19-38-42(22-27)28-6-11-33(12-7-28)13-8-30(43)41(33)2/h3-5,16,18-23,28,34H,6-15,17H2,1-2H3,(H,35,36,39)
InChIKeyGZFJWPAKTFWNOW-UHFFFAOYSA-N
XLogP4.93
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one (CID 121347812) is 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one is CN1C(=O)CCC12CCC(n1cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3NCC3CCNCC3)cn1)CC2.
What is the InChIKey of 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
The InChIKey is GZFJWPAKTFWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O/c1-40-21-26(18-37-40)24-4-3-5-25(16-24)31-36-20-29(32(39-31)35-17-23-9-14-34-15-10-23)27-19-38-42(22-27)28-6-11-33(12-7-28)13-8-30(43)41(33)2/h3-5,16,18-23,28,34H,6-15,17H2,1-2H3,(H,35,36,39).
What are the key properties of 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one?
1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one has a molecular weight of 579.75 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-4-ylmethylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 121347812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).