N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide

C31H41N7O2 — CID 122639052

IUPACN-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)C1CCN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCOCC6)c5)n4)ccc32)C1
InChIInChI=1S/C31H41N7O2/c1-21(2)24-10-14-37(19-24)31(39)36-29-6-4-3-5-22-17-23(7-8-27(22)29)28-9-13-32-30(35-28)34-25-18-33-38(20-25)26-11-15-40-16-12-26/h7-9,13,17-18,20-21,24,26,29H,3-6,10-12,14-16,19H2,1-2H3,(H,36,39)(H,32,34,35)
InChIKeyQAAVMOLFILAAHV-UHFFFAOYSA-N
MW543.72 g/mol
LogP5.89
Rot. Bonds6

About N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide

N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 122639052) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID122639052
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC NameN-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)C1CCN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCOCC6)c5)n4)ccc32)C1
InChIInChI=1S/C31H41N7O2/c1-21(2)24-10-14-37(19-24)31(39)36-29-6-4-3-5-22-17-23(7-8-27(22)29)28-9-13-32-30(35-28)34-25-18-33-38(20-25)26-11-15-40-16-12-26/h7-9,13,17-18,20-21,24,26,29H,3-6,10-12,14-16,19H2,1-2H3,(H,36,39)(H,32,34,35)
InChIKeyQAAVMOLFILAAHV-UHFFFAOYSA-N
XLogP5.89
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide (CID 122639052) is N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide is CC(C)C1CCN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCOCC6)c5)n4)ccc32)C1.
What is the InChIKey of N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is QAAVMOLFILAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-21(2)24-10-14-37(19-24)31(39)36-29-6-4-3-5-22-17-23(7-8-27(22)29)28-9-13-32-30(35-28)34-25-18-33-38(20-25)26-11-15-40-16-12-26/h7-9,13,17-18,20-21,24,26,29H,3-6,10-12,14-16,19H2,1-2H3,(H,36,39)(H,32,34,35).
What are the key properties of N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?
N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 122639052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).