N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide

C45H60N12O4 — CID 123980216

IUPACN-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNc4cccc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1
InChIInChI=1S/C45H60N12O4/c1-44(2)22-29(12-18-60-44)25-51-39-21-31(20-37(53-39)36-11-17-49-43(55-36)57-41(59)33-9-15-47-28-33)24-45(3)23-30(13-19-61-45)26-50-38-8-4-7-34(52-38)35-10-16-48-42(54-35)56-40(58)32-6-5-14-46-27-32/h4,7-8,10-11,16-17,20-21,29-30,32-33,46-47H,5-6,9,12-15,18-19,22-28H2,1-3H3,(H,50,52)(H,51,53)(H,48,54,56,58)(H,49,55,57,59)
InChIKeyNRRWMZOVCKQVCF-UHFFFAOYSA-N
MW833.05 g/mol
LogP5.33
Rot. Bonds14

About N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide

N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 123980216) has the molecular formula C45H60N12O4 and a molecular weight of 833.05 g/mol. Its IUPAC name is N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID123980216
Molecular FormulaC45H60N12O4
Molecular Weight833.05 g/mol
Exact Mass832.49
IUPAC NameN-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(CC3(C)CC(CNc4cccc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1
InChIInChI=1S/C45H60N12O4/c1-44(2)22-29(12-18-60-44)25-51-39-21-31(20-37(53-39)36-11-17-49-43(55-36)57-41(59)33-9-15-47-28-33)24-45(3)23-30(13-19-61-45)26-50-38-8-4-7-34(52-38)35-10-16-48-42(54-35)56-40(58)32-6-5-14-46-27-32/h4,7-8,10-11,16-17,20-21,29-30,32-33,46-47H,5-6,9,12-15,18-19,22-28H2,1-3H3,(H,50,52)(H,51,53)(H,48,54,56,58)(H,49,55,57,59)
InChIKeyNRRWMZOVCKQVCF-UHFFFAOYSA-N
XLogP5.33
TPSA202.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide (CID 123980216) is N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(CC3(C)CC(CNc4cccc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1.
What is the InChIKey of N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is NRRWMZOVCKQVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N12O4/c1-44(2)22-29(12-18-60-44)25-51-39-21-31(20-37(53-39)36-11-17-49-43(55-36)57-41(59)33-9-15-47-28-33)24-45(3)23-30(13-19-61-45)26-50-38-8-4-7-34(52-38)35-10-16-48-42(54-35)56-40(58)32-6-5-14-46-27-32/h4,7-8,10-11,16-17,20-21,29-30,32-33,46-47H,5-6,9,12-15,18-19,22-28H2,1-3H3,(H,50,52)(H,51,53)(H,48,54,56,58)(H,49,55,57,59).
What are the key properties of N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide?
N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 833.05 g/mol, XLogP of 5.33, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]-4-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]-2-pyridinyl]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123980216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).