ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C30H35N9O4 — CID 44606303

IUPACethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIInChI=1S/C30H35N9O4/c1-3-43-30(41)37-14-10-24(11-15-37)39-28-25(18-32-39)27(38-16-17-42-19-20(38)2)35-26(36-28)21-4-6-22(7-5-21)33-29(40)34-23-8-12-31-13-9-23/h4-9,12-13,18,20,24H,3,10-11,14-17,19H2,1-2H3,(H2,31,33,34,40)/t20-/m0/s1
InChIKeyKPXVSFMQOAWOEC-FQEVSTJZSA-N
MW585.67 g/mol
LogP4.55
Rot. Bonds6

About ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44606303) has the molecular formula C30H35N9O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44606303
Molecular FormulaC30H35N9O4
Molecular Weight585.67 g/mol
Exact Mass585.28
IUPAC Nameethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIInChI=1S/C30H35N9O4/c1-3-43-30(41)37-14-10-24(11-15-37)39-28-25(18-32-39)27(38-16-17-42-19-20(38)2)35-26(36-28)21-4-6-22(7-5-21)33-29(40)34-23-8-12-31-13-9-23/h4-9,12-13,18,20,24H,3,10-11,14-17,19H2,1-2H3,(H2,31,33,34,40)/t20-/m0/s1
InChIKeyKPXVSFMQOAWOEC-FQEVSTJZSA-N
XLogP4.55
TPSA139.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44606303) is ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1.
What is the InChIKey of ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is KPXVSFMQOAWOEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35N9O4/c1-3-43-30(41)37-14-10-24(11-15-37)39-28-25(18-32-39)27(38-16-17-42-19-20(38)2)35-26(36-28)21-4-6-22(7-5-21)33-29(40)34-23-8-12-31-13-9-23/h4-9,12-13,18,20,24H,3,10-11,14-17,19H2,1-2H3,(H2,31,33,34,40)/t20-/m0/s1.
What are the key properties of ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 585.67 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44606303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).