2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

C18H21ClN8O — CID 176645174

IUPAC2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILES[H]/N=C(\c1[nH]c2nc(C(=O)NC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C18H21ClN8O/c1-18(2,3)27-16-10(14(21)23-7-24-16)12(20)13-11(19)8-5-6-9(17(28)22-4)25-15(8)26-13/h5-7,20H,1-4H3,(H,22,28)(H,25,26)(H3,21,23,24,27)/b20-12-
InChIKeyYNJAOQTUWMZSDP-NDENLUEZSA-N
MW400.87 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 176645174) has the molecular formula C18H21ClN8O and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID176645174
Molecular FormulaC18H21ClN8O
Molecular Weight400.87 g/mol
Exact Mass400.15
IUPAC Name2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILES[H]/N=C(\c1[nH]c2nc(C(=O)NC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
InChIInChI=1S/C18H21ClN8O/c1-18(2,3)27-16-10(14(21)23-7-24-16)12(20)13-11(19)8-5-6-9(17(28)22-4)25-15(8)26-13/h5-7,20H,1-4H3,(H,22,28)(H,25,26)(H3,21,23,24,27)/b20-12-
InChIKeyYNJAOQTUWMZSDP-NDENLUEZSA-N
XLogP2.57
TPSA145.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide
CID 167024107
methyl 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-1H-indole-6-carboxylate
CID 167082486
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
CID 176645169
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
CID 148645761
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 147808602
4-N-tert-butyl-5-(2-naphthalen-1-ylethanimidoyl)pyrimidine-4,6-diamine
CID 143571535
N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-5-bromopyridine-2-carboxamide
CID 130350613
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
CID 138706188
5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine
CID 89181740
2-N-tert-butyl-3-(4-chlorobenzenecarboximidoyl)pyridine-2,4-diamine
CID 162218929
N-[2-[[6-amino-5-(4-methylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-methylpropyl]-2-fluorobenzamide
CID 130350483
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (CID 176645174) is 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is [H]/N=C(\c1[nH]c2nc(C(=O)NC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C.
What is the InChIKey of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is YNJAOQTUWMZSDP-NDENLUEZSA-N. The full InChI is InChI=1S/C18H21ClN8O/c1-18(2,3)27-16-10(14(21)23-7-24-16)12(20)13-11(19)8-5-6-9(17(28)22-4)25-15(8)26-13/h5-7,20H,1-4H3,(H,22,28)(H,25,26)(H3,21,23,24,27)/b20-12-.
What are the key properties of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.57, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 176645174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).