1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H36FN11O2 — CID 146665262

IUPAC1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(=O)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)CC(=O)N3CC2CC2)n1
InChIInChI=1S/C31H36FN11O2/c1-19-12-25(36-26-13-20(2)38-39-26)37-30(35-19)40-10-8-31(9-11-40)29(45)41(18-28(44)42(31)16-22-4-5-22)21(3)23-6-7-27(33-14-23)43-17-24(32)15-34-43/h6-7,12-15,17,21-22H,4-5,8-11,16,18H2,1-3H3,(H2,35,36,37,38,39)/t21-/m0/s1
InChIKeyBTOVRFCLDGCTBT-NRFANRHFSA-N
MW613.70 g/mol
LogP3.46
Rot. Bonds8

About 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 146665262) has the molecular formula C31H36FN11O2 and a molecular weight of 613.70 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID146665262
Molecular FormulaC31H36FN11O2
Molecular Weight613.70 g/mol
Exact Mass613.30
IUPAC Name1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(=O)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)CC(=O)N3CC2CC2)n1
InChIInChI=1S/C31H36FN11O2/c1-19-12-25(36-26-13-20(2)38-39-26)37-30(35-19)40-10-8-31(9-11-40)29(45)41(18-28(44)42(31)16-22-4-5-22)21(3)23-6-7-27(33-14-23)43-17-24(32)15-34-43/h6-7,12-15,17,21-22H,4-5,8-11,16,18H2,1-3H3,(H2,35,36,37,38,39)/t21-/m0/s1
InChIKeyBTOVRFCLDGCTBT-NRFANRHFSA-N
XLogP3.46
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 146665262) is 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)C(=O)N([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)CC(=O)N3CC2CC2)n1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is BTOVRFCLDGCTBT-NRFANRHFSA-N. The full InChI is InChI=1S/C31H36FN11O2/c1-19-12-25(36-26-13-20(2)38-39-26)37-30(35-19)40-10-8-31(9-11-40)29(45)41(18-28(44)42(31)16-22-4-5-22)21(3)23-6-7-27(33-14-23)43-17-24(32)15-34-43/h6-7,12-15,17,21-22H,4-5,8-11,16,18H2,1-3H3,(H2,35,36,37,38,39)/t21-/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 613.70 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 146665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).