4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C19H20Cl2N6O — CID 45142021

IUPAC4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20Cl2N6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
InChIKeyTUKDHYPEOCEIMO-UHFFFAOYSA-N
MW419.32 g/mol
LogP2.88
Rot. Bonds4

About 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 45142021) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID45142021
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20Cl2N6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
InChIKeyTUKDHYPEOCEIMO-UHFFFAOYSA-N
XLogP2.88
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 45142021) is 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is TUKDHYPEOCEIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26).
What are the key properties of 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 419.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 45142021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).