N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C22H22N6O — CID 159993014

IUPACN-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(NC1CC1)C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1
InChIInChI=1S/C22H22N6O/c29-22(27-15-4-5-15)12-2-6-18-17(8-12)19-20(24-11-25-21(19)28-18)26-16-3-1-13-9-23-10-14(13)7-16/h1,3,7,10-12,15H,2,4-6,8-9H2,(H,27,29)(H2,24,25,26,28)
InChIKeyLJUCBHIONCXIEE-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.02
Rot. Bonds4

About N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 159993014) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID159993014
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(NC1CC1)C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1
InChIInChI=1S/C22H22N6O/c29-22(27-15-4-5-15)12-2-6-18-17(8-12)19-20(24-11-25-21(19)28-18)26-16-3-1-13-9-23-10-14(13)7-16/h1,3,7,10-12,15H,2,4-6,8-9H2,(H,27,29)(H2,24,25,26,28)
InChIKeyLJUCBHIONCXIEE-UHFFFAOYSA-N
XLogP3.02
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
N,N-dimethyl-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 161204224
4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062185
(6S)-N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062117
(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118061896
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160897790
N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 72548095
4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 162082047
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 159993014) is N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is O=C(NC1CC1)C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1.
What is the InChIKey of N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is LJUCBHIONCXIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c29-22(27-15-4-5-15)12-2-6-18-17(8-12)19-20(24-11-25-21(19)28-18)26-16-3-1-13-9-23-10-14(13)7-16/h1,3,7,10-12,15H,2,4-6,8-9H2,(H,27,29)(H2,24,25,26,28).
What are the key properties of N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 159993014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).