2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide

C28H29N7O3 — CID 145351735

IUPAC2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)c3)ccc12
InChIInChI=1S/C28H29N7O3/c1-17-15-35(16-18(2)33-17)28-31-13-20(14-32-28)26(36)34-25-12-22(9-10-30-25)38-21-7-8-23-19(11-21)5-4-6-24(23)27(37)29-3/h4-14,17-18,33H,15-16H2,1-3H3,(H,29,37)(H,30,34,36)/t17-,18+
InChIKeyGOXRXSBGXNGFFU-HDICACEKSA-N
MW511.59 g/mol
LogP3.62
Rot. Bonds6

About 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide

2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide (PubChem CID 145351735) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide
PubChem CID145351735
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)c3)ccc12
InChIInChI=1S/C28H29N7O3/c1-17-15-35(16-18(2)33-17)28-31-13-20(14-32-28)26(36)34-25-12-22(9-10-30-25)38-21-7-8-23-19(11-21)5-4-6-24(23)27(37)29-3/h4-14,17-18,33H,15-16H2,1-3H3,(H,29,37)(H,30,34,36)/t17-,18+
InChIKeyGOXRXSBGXNGFFU-HDICACEKSA-N
XLogP3.62
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide (CID 145351735) is 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide is CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnc(N5C[C@@H](C)N[C@@H](C)C5)nc4)c3)ccc12.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide?
The InChIKey is GOXRXSBGXNGFFU-HDICACEKSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-15-35(16-18(2)33-17)28-31-13-20(14-32-28)26(36)34-25-12-22(9-10-30-25)38-21-7-8-23-19(11-21)5-4-6-24(23)27(37)29-3/h4-14,17-18,33H,15-16H2,1-3H3,(H,29,37)(H,30,34,36)/t17-,18+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide?
2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 145351735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).