N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide

C26H35N7O2 — CID 69056988

IUPACN-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C26H35N7O2/c1-17-13-18(30-24-20-14-23(32(5)6)27-15-21(20)28-16-29-24)7-8-22(17)35-19-9-11-33(12-10-19)25(34)31-26(2,3)4/h7-8,13-16,19H,9-12H2,1-6H3,(H,31,34)(H,28,29,30)
InChIKeyBPKHBMOZZBNIIA-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.49
Rot. Bonds5

About N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide

N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide (PubChem CID 69056988) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
PubChem CID69056988
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC NameN-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C26H35N7O2/c1-17-13-18(30-24-20-14-23(32(5)6)27-15-21(20)28-16-29-24)7-8-22(17)35-19-9-11-33(12-10-19)25(34)31-26(2,3)4/h7-8,13-16,19H,9-12H2,1-6H3,(H,31,34)(H,28,29,30)
InChIKeyBPKHBMOZZBNIIA-UHFFFAOYSA-N
XLogP4.49
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide (CID 69056988) is N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide is Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?
The InChIKey is BPKHBMOZZBNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-17-13-18(30-24-20-14-23(32(5)6)27-15-21(20)28-16-29-24)7-8-22(17)35-19-9-11-33(12-10-19)25(34)31-26(2,3)4/h7-8,13-16,19H,9-12H2,1-6H3,(H,31,34)(H,28,29,30).
What are the key properties of N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?
N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 69056988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).