ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane

C31H49N9O3 — CID 145129154

IUPACethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane
SMILESCC.CC1CN(Cc2cnc(N3CCC(C(N)=O)CC3)nc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.CCC
InChIInChI=1S/C26H35N9O3.C3H8.C2H6/c1-16-13-33(14-17-10-28-26(29-11-17)34-6-2-18(3-7-34)22(27)36)15-21(16)23-31-24-20(25(37)32-23)12-30-35(24)19-4-8-38-9-5-19;1-3-2;1-2/h10-12,16,18-19,21H,2-9,13-15H2,1H3,(H2,27,36)(H,31,32,37);3H2,1-2H3;1-2H3
InChIKeyZFBHMQZXSQEPRF-UHFFFAOYSA-N
MW595.79 g/mol
LogP3.64
Rot. Bonds6

About ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane

ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane (PubChem CID 145129154) has the molecular formula C31H49N9O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane.

Molecular Properties

Compound Nameethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane
PubChem CID145129154
Molecular FormulaC31H49N9O3
Molecular Weight595.79 g/mol
Exact Mass595.40
IUPAC Nameethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane
SMILESCC.CC1CN(Cc2cnc(N3CCC(C(N)=O)CC3)nc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.CCC
InChIInChI=1S/C26H35N9O3.C3H8.C2H6/c1-16-13-33(14-17-10-28-26(29-11-17)34-6-2-18(3-7-34)22(27)36)15-21(16)23-31-24-20(25(37)32-23)12-30-35(24)19-4-8-38-9-5-19;1-3-2;1-2/h10-12,16,18-19,21H,2-9,13-15H2,1H3,(H2,27,36)(H,31,32,37);3H2,1-2H3;1-2H3
InChIKeyZFBHMQZXSQEPRF-UHFFFAOYSA-N
XLogP3.64
TPSA148.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane?
The IUPAC name of ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane (CID 145129154) is ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane.
What is the SMILES notation for ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane?
The canonical SMILES for ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane is CC.CC1CN(Cc2cnc(N3CCC(C(N)=O)CC3)nc2)CC1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.CCC.
What is the InChIKey of ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane?
The InChIKey is ZFBHMQZXSQEPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O3.C3H8.C2H6/c1-16-13-33(14-17-10-28-26(29-11-17)34-6-2-18(3-7-34)22(27)36)15-21(16)23-31-24-20(25(37)32-23)12-30-35(24)19-4-8-38-9-5-19;1-3-2;1-2/h10-12,16,18-19,21H,2-9,13-15H2,1H3,(H2,27,36)(H,31,32,37);3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane?
ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane has a molecular weight of 595.79 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane is sourced from PubChem (CID 145129154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).