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

C27H36N8O4 — CID 44606641

IUPACethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIInChI=1S/C27H36N8O4/c1-4-28-26(36)30-20-8-6-19(7-9-20)23-31-24(34-14-15-38-17-18(34)3)22-16-29-35(25(22)32-23)21-10-12-33(13-11-21)27(37)39-5-2/h6-9,16,18,21H,4-5,10-15,17H2,1-3H3,(H2,28,30,36)/t18-/m0/s1
InChIKeyZJGZMIKREDOSOI-SFHVURJKSA-N
MW536.64 g/mol
LogP3.65
Rot. Bonds6

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

ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44606641) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44606641
Molecular FormulaC27H36N8O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Nameethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIInChI=1S/C27H36N8O4/c1-4-28-26(36)30-20-8-6-19(7-9-20)23-31-24(34-14-15-38-17-18(34)3)22-16-29-35(25(22)32-23)21-10-12-33(13-11-21)27(37)39-5-2/h6-9,16,18,21H,4-5,10-15,17H2,1-3H3,(H2,28,30,36)/t18-/m0/s1
InChIKeyZJGZMIKREDOSOI-SFHVURJKSA-N
XLogP3.65
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44606641) is ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1.
What is the InChIKey of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZJGZMIKREDOSOI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-4-28-26(36)30-20-8-6-19(7-9-20)23-31-24(34-14-15-38-17-18(34)3)22-16-29-35(25(22)32-23)21-10-12-33(13-11-21)27(37)39-5-2/h6-9,16,18,21H,4-5,10-15,17H2,1-3H3,(H2,28,30,36)/t18-/m0/s1.
What are the key properties of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44606641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).