methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate

C18H20N6O2 — CID 139271671

IUPACmethyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Nc2nc(NC3CC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C18H20N6O2/c1-26-18(25)20-10-11-2-4-13(5-3-11)22-17-23-15-14(8-9-19-15)16(24-17)21-12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,20,25)(H3,19,21,22,23,24)
InChIKeyYXMBARUMKYCWDH-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.13
Rot. Bonds6

About methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate

methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 139271671) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
PubChem CID139271671
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Namemethyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Nc2nc(NC3CC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C18H20N6O2/c1-26-18(25)20-10-11-2-4-13(5-3-11)22-17-23-15-14(8-9-19-15)16(24-17)21-12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,20,25)(H3,19,21,22,23,24)
InChIKeyYXMBARUMKYCWDH-UHFFFAOYSA-N
XLogP3.13
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate (CID 139271671) is methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate is COC(=O)NCc1ccc(Nc2nc(NC3CC3)c3cc[nH]c3n2)cc1.
What is the InChIKey of methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is YXMBARUMKYCWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-26-18(25)20-10-11-2-4-13(5-3-11)22-17-23-15-14(8-9-19-15)16(24-17)21-12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,20,25)(H3,19,21,22,23,24).
What are the key properties of methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate?
methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 352.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 139271671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).