N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride

C29H52Cl3N7O2 — CID 162338027

IUPACN-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCC[C@@H]1[C@@H](Nc2nccc(N3CCCCCCC3)n2)CCCN1C1CCOCC1)C1CCNCC1
InChIInChI=1S/C29H49N7O2.3ClH/c37-28(23-8-14-30-15-9-23)31-16-10-26-25(7-6-20-36(26)24-12-21-38-22-13-24)33-29-32-17-11-27(34-29)35-18-4-2-1-3-5-19-35;;;/h11,17,23-26,30H,1-10,12-16,18-22H2,(H,31,37)(H,32,33,34);3*1H/t25-,26+;;;/m0.../s1
InChIKeyCOPUEZHVUNRGNP-ZWAFISQMSA-N
MW637.14 g/mol
LogP4.44
Rot. Bonds8

About N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride

N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride (PubChem CID 162338027) has the molecular formula C29H52Cl3N7O2 and a molecular weight of 637.14 g/mol. Its IUPAC name is N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride
PubChem CID162338027
Molecular FormulaC29H52Cl3N7O2
Molecular Weight637.14 g/mol
Exact Mass635.32
IUPAC NameN-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCC[C@@H]1[C@@H](Nc2nccc(N3CCCCCCC3)n2)CCCN1C1CCOCC1)C1CCNCC1
InChIInChI=1S/C29H49N7O2.3ClH/c37-28(23-8-14-30-15-9-23)31-16-10-26-25(7-6-20-36(26)24-12-21-38-22-13-24)33-29-32-17-11-27(34-29)35-18-4-2-1-3-5-19-35;;;/h11,17,23-26,30H,1-10,12-16,18-22H2,(H,31,37)(H,32,33,34);3*1H/t25-,26+;;;/m0.../s1
InChIKeyCOPUEZHVUNRGNP-ZWAFISQMSA-N
XLogP4.44
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.14
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride?
The IUPAC name of N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride (CID 162338027) is N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride?
The canonical SMILES for N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(NCC[C@@H]1[C@@H](Nc2nccc(N3CCCCCCC3)n2)CCCN1C1CCOCC1)C1CCNCC1.
What is the InChIKey of N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride?
The InChIKey is COPUEZHVUNRGNP-ZWAFISQMSA-N. The full InChI is InChI=1S/C29H49N7O2.3ClH/c37-28(23-8-14-30-15-9-23)31-16-10-26-25(7-6-20-36(26)24-12-21-38-22-13-24)33-29-32-17-11-27(34-29)35-18-4-2-1-3-5-19-35;;;/h11,17,23-26,30H,1-10,12-16,18-22H2,(H,31,37)(H,32,33,34);3*1H/t25-,26+;;;/m0.../s1.
What are the key properties of N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride?
N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride has a molecular weight of 637.14 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3S)-3-[[4-(azocan-1-yl)pyrimidin-2-yl]amino]-1-(oxan-4-yl)piperidin-2-yl]ethyl]piperidine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 162338027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).