tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate

C19H30N5O2P — CID 171722018

IUPACtert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCC(Nc2c(N)cnc3c2ccn3P)CC1
InChIInChI=1S/C19H30N5O2P/c1-18(2,3)26-17(25)23-19(4)8-5-12(6-9-19)22-15-13-7-10-24(27)16(13)21-11-14(15)20/h7,10-12H,5-6,8-9,20,27H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyRTMQHZAYAZDNFE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate

tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate (PubChem CID 171722018) has the molecular formula C19H30N5O2P and a molecular weight of 391.46 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate
PubChem CID171722018
Molecular FormulaC19H30N5O2P
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Nametert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCC(Nc2c(N)cnc3c2ccn3P)CC1
InChIInChI=1S/C19H30N5O2P/c1-18(2,3)26-17(25)23-19(4)8-5-12(6-9-19)22-15-13-7-10-24(27)16(13)21-11-14(15)20/h7,10-12H,5-6,8-9,20,27H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyRTMQHZAYAZDNFE-UHFFFAOYSA-N
XLogP3.89
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate (CID 171722018) is tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate is CC1(NC(=O)OC(C)(C)C)CCC(Nc2c(N)cnc3c2ccn3P)CC1.
What is the InChIKey of tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate?
The InChIKey is RTMQHZAYAZDNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O2P/c1-18(2,3)26-17(25)23-19(4)8-5-12(6-9-19)22-15-13-7-10-24(27)16(13)21-11-14(15)20/h7,10-12H,5-6,8-9,20,27H2,1-4H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate?
tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate has a molecular weight of 391.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 171722018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).