[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate

C19H20ClFN6O2 — CID 67232281

IUPAC[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate
SMILESNC1(OC(=O)NCc2ccc(Cl)cc2F)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20ClFN6O2/c20-13-2-1-12(15(21)9-13)10-24-18(28)29-19(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)
InChIKeyAICCUITVNLHTDR-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.93
Rot. Bonds4

About [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate

[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate (PubChem CID 67232281) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate
PubChem CID67232281
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate
SMILESNC1(OC(=O)NCc2ccc(Cl)cc2F)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20ClFN6O2/c20-13-2-1-12(15(21)9-13)10-24-18(28)29-19(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)
InChIKeyAICCUITVNLHTDR-UHFFFAOYSA-N
XLogP2.93
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate?
The IUPAC name of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate (CID 67232281) is [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate is NC1(OC(=O)NCc2ccc(Cl)cc2F)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate?
The InChIKey is AICCUITVNLHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c20-13-2-1-12(15(21)9-13)10-24-18(28)29-19(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-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate?
[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate has a molecular weight of 418.86 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 67232281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).